520455
 OpenBabel05082101313D

 41 40  0  0  1  0  0  0  0  0999 V2000
    1.3621   -0.7056    0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    0.0426   -1.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -1.2375   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.7737    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -0.3779    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -2.6032    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    0.2188   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -1.7719   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    1.1240   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    1.2043    0.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2741    1.1279    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    0.1384   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    2.2587    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    2.5701   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.2150    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -2.0752   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -0.6135   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -0.9440    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -2.4039    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.4177    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -0.9800    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -3.4634   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -2.9912    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.7928   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -0.5867   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -1.3926   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -2.4114   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    0.5426    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    1.5430   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.0595    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    1.2997   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.9227    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613    2.7688    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    2.9989    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    1.9115    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.7783   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.6192   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    3.3666    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -1.0329    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -0.2014    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -0.4320    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  1  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520455

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
12
46
11
54
8
36
23
5
55
52
44
59
14
28
62
29
3
9
60
65
35
17
31
39
43
10
34
2
51
41
40
42
38
15
18
45
37
53
13
21
33
6
49
27
20
24
61
30
57
48
7
19
63
56
64
47
25
32
58
22
4
16
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007F1070000000C

>  <PUBCHEM_MMFF94_ENERGY>
7.5752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.549

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 10665527209526966657
10968037 57 8574709114184357369
12006461 19 8790880783627246575
122479 349 18336266850658682283
12403260 363 18265605666421204551
12596602 18 13912615943717338029
12633257 1 18260544537068171381
13103583 49 13118274820666197045
14123255 352 18410290345616919817
14123255 52 18411982464385145831
14251710 61 9079114458276801323
14251732 17 18413668011288926098
14251764 30 12685363003608086344
14251764 38 18268428104274800789
14951699 99 18124860495134821568
14957384 54 18189042252120456360
15531645 54 18411135819152263090
15537594 2 9799694826778380317
1741750 31 18408888460086946107
17834072 32 18337674229668488773
1798214 55 18408045100324124997
18186145 218 18129963246192616363
18915474 69 10447657910893506498
19752476 56 18057892350920274849
19782 4 18411979187050753451
20291156 8 8862944966039355505
20621476 66 18410578409448255720
20621476 91 9439123070882442132
21524375 3 18259981591657753851
22182937 141 18337398235734355051
23016692 55 8935000412614845323
23402539 116 18201428212221523028
235170 7 15554455089177475165
351380 180 18412538838263485117
351380 3 10159693608345940837
474 4 18409165498446322793
5207 217 10879702235327535074
6328613 192 18262522610817536108
94968 8 10519981565154605047

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.9
2.75
1.04
6.34
0.08
0.2
7.4
-1.38
0.66
-0.38
-0.41
-0.07
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
545.62

>  <PUBCHEM_SHAPE_VOLUME>
188.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
